4-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]benzene-1,3-diol

• ChemBase编号: 827487
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H19N3O3/c1-12-22-17-11-26-19-5-3-2-4-13(19)8-16(17)20(23-12)21-10-14-6-7-15(24)9-18(14)25/h2-7,9,24-25H,8,10-11H2,1H3,(H,21,22,23)
• InChIKey: PREJZCNRLMIXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]benzene-1,3-diol
• IUPAC传统名: 4-[({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)methyl]benzene-1,3-diol
• 别名: 4-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 9.072197
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.630775
• LogD (pH = 7.4): 3.69237
• Log P: 3.702458
• 摩尔折射率: 100.6612 cm^3
• 极化性: 37.224606 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.47
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 3